This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Photopolymerization is a rapidly evolving research field, supported by the growing demand
for greener polymerization processes and the development of 3D printers used now for daily …

Molecular orbital framework is of central importance in chemistry. Often used by chemists
and physicists to gain insight into molecular properties, Hartree–Fock or Kohn–Sham …

The development of high-brilliance third-and fourth-generation light sources such as
synchrotrons and X-ray free-electron lasers (XFELs), the emergence of laboratory-based X …

Molecules where the energy of the lowest excited singlet state is found below the energy of
the lowest triplet state (inverted singlet–triplet molecules) are extremely rare. It is particularly …

We present an extension of the equation-of-motion coupled-cluster singles and doubles
(EOM-CCSD) theory for computing X-ray L-edge spectra, both in the absorption (XAS) and …

An open‐source software library for wavefunction analysis, libwfa, provides a
comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring …

Natural transition orbitals (NTOs) are in widespread use for visualizing and analyzing
electronic transitions. The present work introduces the analysis of formally spin-forbidden …

In this review we outline the theory and recent progress of the restricted active space
configuration interaction (RASCI) methodology within the hole and particle approximation …

Hund's rule, which is powerful in governing the first excited states of closed-shell organic
materials, can hardly be violated to get inverted singlet–triplet gap (INVEST) molecules with …